2-(3-ethyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid

C12H14N2O3 — CID 117272902

IUPAC2-(3-ethyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid
SMILESCCN1NC(CC(=O)O)=C2C=CC=CC2C1=O
InChIInChI=1S/C12H14N2O3/c1-2-14-12(17)9-6-4-3-5-8(9)10(13-14)7-11(15)16/h3-6,9,13H,2,7H2,1H3,(H,15,16)
InChIKeyMYNFBGHUHOPTAV-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.82
Rot. Bonds3

About 2-(3-ethyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid

2-(3-ethyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid (PubChem CID 117272902) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-(3-ethyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-ethyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid
PubChem CID117272902
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name2-(3-ethyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid
SMILESCCN1NC(CC(=O)O)=C2C=CC=CC2C1=O
InChIInChI=1S/C12H14N2O3/c1-2-14-12(17)9-6-4-3-5-8(9)10(13-14)7-11(15)16/h3-6,9,13H,2,7H2,1H3,(H,15,16)
InChIKeyMYNFBGHUHOPTAV-UHFFFAOYSA-N
XLogP0.82
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid
CID 117272901
3-(3-oxo-3aH-indazol-2-yl)propanoic acid
CID 78198745
ethyl 4-hydroxy-1-oxo-8aH-isoquinoline-3-carboxylate
CID 71650539
4-methyl-8aH-phthalazin-1-one
CID 57273587
2-[(4-oxo-4aH-quinazolin-2-yl)methoxy]acetic acid
CID 74456136
2-[1-ethyl-3-(4-fluorobenzoyl)-2-methylsulfanyl-5-oxo-2H-pyrrol-4-yl]acetic acid
CID 102535485
methyl 3-(2,4-dioxo-4aH-quinazolin-3-yl)propanoate
CID 73255473
N-[2-[(4-oxo-4aH-phthalazin-1-yl)methylamino]ethyl]acetamide
CID 90774787
2-(1-ethyl-6-oxopyridazin-3-yl)acetic acid
CID 82442174
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
hydron;2-(2H-tetrazol-5-yl)acetic acid
CID 174732621
2-[4-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]phenyl]acetic acid
CID 105345329

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid?
The IUPAC name of 2-(3-ethyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid (CID 117272902) is 2-(3-ethyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid.
What is the SMILES notation for 2-(3-ethyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid?
The canonical SMILES for 2-(3-ethyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid is CCN1NC(CC(=O)O)=C2C=CC=CC2C1=O.
What is the InChIKey of 2-(3-ethyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid?
The InChIKey is MYNFBGHUHOPTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-2-14-12(17)9-6-4-3-5-8(9)10(13-14)7-11(15)16/h3-6,9,13H,2,7H2,1H3,(H,15,16).
What are the key properties of 2-(3-ethyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid?
2-(3-ethyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid has a molecular weight of 234.25 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4-oxo-2,4a-dihydrophthalazin-1-yl)acetic acid is sourced from PubChem (CID 117272902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).